oxpoconazole_CONF47_gas

Title:	oxpoconazole_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212264
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF47_gas
Cl	-4.422403	1.228700	-2.612506
O	1.554613	1.404211	-0.662509
O	1.986679	-1.250459	2.459068
N	1.691137	-0.625836	0.294565
N	1.892250	-2.891232	0.898353
N	1.401049	-5.038665	0.987617
C	1.780035	0.831950	0.598845
C	1.085883	-0.832239	-1.046407
C	0.607365	0.602046	-1.309443
C	0.681874	1.265220	1.586031
C	3.168288	1.241621	1.052341
C	2.115282	-1.215906	-2.108083
C	-0.100460	-1.787150	-1.063167
C	0.473698	2.779757	1.651156
C	1.859814	-1.519868	1.289257
C	-0.986763	3.148605	1.945174
C	-1.902851	2.705592	0.837972
C	2.809498	-3.535007	0.103105
C	1.088570	-3.857598	1.424348
C	-1.872153	3.343512	-0.399976
C	-2.748241	1.610793	0.983901
C	2.480995	-4.854458	0.172917
C	-2.645011	2.902349	-1.460733
C	-3.526946	1.149607	-0.068058
C	-3.466181	1.798072	-1.289587
H	0.601223	0.847832	-2.371593
H	-0.407141	0.763408	-0.920674
H	0.911059	0.876195	2.575977
H	-0.250943	0.780081	1.287153
H	3.919175	0.915771	0.333087
H	3.405258	0.820784	2.026159
H	3.225752	2.327496	1.130508
H	2.473357	-2.234378	-1.983485
H	2.968236	-0.537302	-2.096138
H	1.657142	-1.160342	-3.096796
H	0.191489	-2.834352	-1.015908
H	-0.793843	-1.577293	-0.247687
H	-0.648001	-1.650146	-1.997463
H	1.111470	3.216797	2.423088
H	0.765456	3.249871	0.710042
H	-1.063001	4.230585	2.079145
H	-1.300712	2.698472	2.890382
H	3.621495	-3.017710	-0.375755
H	0.286450	-3.622197	2.106443
H	-1.225232	4.200711	-0.544320
H	-2.800034	1.099183	1.937676
H	2.974266	-5.682901	-0.309632
H	-2.609400	3.410872	-2.414390
H	-4.175406	0.294318	0.063752

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.728774
O2	C7	1.403322
O2	C9	1.399740
O3	C15	1.207118
N4	C7	1.491854
N4	C8	1.485645
N4	C15	1.348020
N5	C15	1.426358
N5	C18	1.374121
N5	C19	1.362511
N6	C22	1.365266
N6	C19	1.297419
C7	C10	1.538901
C7	C11	1.516818
C8	C9	1.534712
C8	C12	1.527750
C8	C13	1.523005
C9	H27	1.098363
C9	H26	1.090234
C10	C14	1.530164
C10	H29	1.093085
C10	H28	1.088053
C11	H32	1.090200
C11	H30	1.089649
C11	H31	1.087005
C12	H35	1.091115
C12	H34	1.090035
C12	H33	1.086751
C13	H38	1.091549
C13	H37	1.090792
C13	H36	1.088163
C14	C16	1.534745
C14	H39	1.092537
C14	H40	1.091708
C16	C17	1.503787
C16	H42	1.092978
C16	H41	1.092905
C17	C20	1.392982
C17	C21	1.390886
C18	C22	1.361521
C18	H43	1.075287
C19	H44	1.078918
C20	C23	1.384608
C20	H45	1.083574
C21	C24	1.387693
C21	H46	1.083565
C22	H47	1.078187
C23	C25	1.386737
C23	H48	1.081354
C24	C25	1.384317
C24	H49	1.081385

Total SCF energy

	Value	Units
Total Energy	-1513.49185147	Eh
Nuclear Repulsion	2476.72625641	Eh
Electronic Energy	-3990.21810788	Eh
One Electron Energy	-6990.10236986	Eh
Two Electron Energy	2999.88426198	Eh
Potential Energy	-3021.68976254	Eh
Kinetic Energy	1508.19791107	Eh
Virial Ratio	2.00351011
Dispersion correction	-0.031233835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44295	-18.28447	0.15848
y	5.08488	-3.61394	1.47094
z	5.38241	-6.09363	-0.71122
μ [Debye]			4.17243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49185147	Eh
Final Single Point Energy	-1513.52308531
Nuclear Repulsion	2476.72625641	Eh
Dispersion correction	-0.031233835	Eh

Report data

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